@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440902 50 54 1 SMALL USER_CHARGES @ATOM 1 S1 27.3309 -15.6328 -3.6686 S 1 noname -0.0308 2 O1 27.2668 -14.5198 -2.5356 O.2 1 noname -0.1967 3 O2 26.6849 -15.4758 -5.1135 O.2 1 noname -0.1967 4 C1 26.8729 -17.1607 -2.9815 C.2 1 noname 0.0223 5 C2 29.0938 -15.7998 -3.9945 C.3 1 noname 0.0505 6 C3 27.0818 -17.4116 -1.6165 C.2 1 noname 0.0208 7 C4 26.3049 -18.1626 -3.7854 C.2 1 noname 0.0208 8 C5 26.7218 -18.6505 -1.0615 C.2 1 noname -0.0089 9 C6 25.9458 -19.4015 -3.2274 C.2 1 noname -0.0089 10 C7 26.1457 -19.6754 -1.8514 C.2 1 noname 0.0045 11 C8 25.7987 -20.9243 -1.2524 C.2 1 noname 0.0458 12 N1 26.0386 -21.1103 0.0765 N.2 1 noname -0.2504 13 C9 25.2177 -22.0172 -1.9473 C.2 1 noname 0.0439 14 N2 25.7626 -22.2292 0.6895 N.3 1 noname -0.0313 15 C10 24.9196 -23.2191 -1.2793 C.2 1 noname 0.0387 16 C11 25.2196 -23.2881 0.0836 C.2 1 noname 0.0341 17 C12 25.9465 -22.5791 1.9685 C.2 1 noname 0.0107 18 N3 25.0635 -24.2820 0.9696 N.2 1 noname -0.1569 19 N4 25.5065 -23.8450 2.1115 N.2 1 noname -0.1640 20 C13 26.5254 -21.7221 3.0204 C.3 1 noname 0.0803 21 C14 27.8933 -21.2781 2.6485 C.2 1 noname -0.0479 22 C15 26.5144 -22.4130 4.4014 C.3 1 noname -0.0513 23 C16 28.1443 -19.9131 2.3966 C.2 1 noname -0.0322 24 C17 28.9523 -22.2030 2.5166 C.2 1 noname -0.0440 25 C18 29.4231 -19.4771 2.0006 C.2 1 noname 0.0060 26 C19 30.2352 -21.7779 2.1307 C.2 1 noname -0.0142 27 C20 30.4740 -20.4190 1.8677 C.2 1 noname 0.0281 28 C21 29.6981 -18.1241 1.7217 C.2 1 noname -0.0304 29 N5 31.7069 -20.0019 1.4808 N.2 1 noname -0.2486 30 C22 30.9860 -17.7310 1.3228 C.2 1 noname -0.0327 31 C23 31.9908 -18.7039 1.2078 C.2 1 noname -0.0060 32 H1 29.2597 -16.6237 -4.6874 H 1 noname 0.0430 33 H2 29.4657 -14.8748 -4.4334 H 1 noname 0.0430 34 H3 29.6197 -15.9957 -3.0605 H 1 noname 0.0430 35 H4 27.4967 -16.6906 -1.0245 H 1 noname 0.0639 36 H5 26.1528 -17.9915 -4.7793 H 1 noname 0.0639 37 H6 26.8887 -18.7965 -0.0655 H 1 noname 0.0630 38 H7 25.5378 -20.1004 -3.8473 H 1 noname 0.0630 39 H8 25.0066 -21.9561 -2.9422 H 1 noname 0.0647 40 H9 24.5046 -24.0110 -1.7703 H 1 noname 0.0661 41 H10 25.8714 -20.8521 3.1025 H 1 noname 0.0430 42 H11 26.9354 -21.7440 5.1535 H 1 noname 0.0241 43 H12 25.4874 -22.6509 4.6835 H 1 noname 0.0241 44 H13 27.0953 -23.3359 4.3785 H 1 noname 0.0241 45 H14 27.3823 -19.2380 2.4866 H 1 noname 0.0632 46 H15 28.7882 -23.1939 2.6937 H 1 noname 0.0626 47 H16 30.9891 -22.4578 2.0348 H 1 noname 0.0645 48 H17 28.9630 -17.4190 1.8058 H 1 noname 0.0630 49 H18 31.1879 -16.7520 1.1188 H 1 noname 0.0638 50 H19 32.9317 -18.4369 0.9199 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 32 1 8 5 33 1 9 5 34 1 10 6 8 1 11 6 35 1 12 7 9 2 13 7 36 1 14 8 10 2 15 8 37 1 16 9 10 1 17 9 38 1 18 10 11 1 19 11 12 2 20 11 13 1 21 12 14 1 22 13 15 2 23 13 39 1 24 14 16 1 25 14 17 1 26 15 16 1 27 15 40 1 28 16 18 2 29 17 19 2 30 17 20 1 31 18 19 1 32 20 21 1 33 20 22 1 34 20 41 1 35 21 23 2 36 21 24 1 37 22 42 1 38 22 43 1 39 22 44 1 40 23 25 1 41 23 45 1 42 24 26 2 43 24 46 1 44 25 27 1 45 25 28 2 46 26 27 1 47 26 47 1 48 27 29 2 49 28 30 1 50 28 48 1 51 29 31 1 52 30 31 2 53 30 49 1 54 31 50 1 @SUBSTRUCTURE 1 noname 1